ol

• ChemBase ID: 81973
• Molecular Formular: C9H14NO3
• Molecular Mass: 184.21236
• Monoisotopic Mass: 184.09736831
• SMILES: N1(C(C(=CC1(C)C)C(=O)O)(C)C)[O]
• Canonical SMILES: OC(=O)C1=CC(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C9H14NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5H,1-4H3,(H,11,12)
• InChIKey: QILCUDCYZVIAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: ump 5'-end residue
• Synonyms: 1-Oxy-2,2,5,5-tetramethyl-3-pyrroline-3-carboxylic acid; free radical; 2,5-Dihydro-1-oxy-2,2,5,5-tetramethylpyrrole-3-carboxylic acid, free radical

Database IDs

• CAS Number: 2154-67-8
• MDL Number: MFCD00041847
• PubChem SID: 162069092
• PubChem CID: 2735145

CALCULATED PROPERTIES

• Acid pKa: 4.527743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31973723
• LogD (pH = 7.4): -2.0911064
• Log P: 0.6953071
• Molar Refractivity: 47.7991 cm^3
• Polarizability: 18.609072 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true